N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]-5-fluoro-2-iodobenzamide

C21H23FIN3O2 — CID 60622476

IUPACN-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]-5-fluoro-2-iodobenzamide
SMILESO=C(CN1CCCCCC1)Nc1cccc(NC(=O)c2cc(F)ccc2I)c1
InChIInChI=1S/C21H23FIN3O2/c22-15-8-9-19(23)18(12-15)21(28)25-17-7-5-6-16(13-17)24-20(27)14-26-10-3-1-2-4-11-26/h5-9,12-13H,1-4,10-11,14H2,(H,24,27)(H,25,28)
InChIKeyWBAQWLGDXKHCPI-UHFFFAOYSA-N
MW495.34 g/mol
LogP4.50
Rot. Bonds5

About N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]-5-fluoro-2-iodobenzamide

N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]-5-fluoro-2-iodobenzamide (PubChem CID 60622476) has the molecular formula C21H23FIN3O2 and a molecular weight of 495.34 g/mol. Its IUPAC name is N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]-5-fluoro-2-iodobenzamide.

Molecular Properties

Compound NameN-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]-5-fluoro-2-iodobenzamide
PubChem CID60622476
Molecular FormulaC21H23FIN3O2
Molecular Weight495.34 g/mol
Exact Mass495.08
IUPAC NameN-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]-5-fluoro-2-iodobenzamide
SMILESO=C(CN1CCCCCC1)Nc1cccc(NC(=O)c2cc(F)ccc2I)c1
InChIInChI=1S/C21H23FIN3O2/c22-15-8-9-19(23)18(12-15)21(28)25-17-7-5-6-16(13-17)24-20(27)14-26-10-3-1-2-4-11-26/h5-9,12-13H,1-4,10-11,14H2,(H,24,27)(H,25,28)
InChIKeyWBAQWLGDXKHCPI-UHFFFAOYSA-N
XLogP4.50
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.34
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]propanamide
CID 54814595
2-(azepan-1-yl)-N-(3-bromophenyl)acetamide
CID 2958639
2-(azocan-1-yl)-N-(3-methylphenyl)acetamide
CID 2655272
2-(azepan-1-yl)-N-(3-propan-2-yloxyphenyl)acetamide
CID 54814466
2-(azocan-1-yl)-N-(3-methoxyphenyl)acetamide
CID 8583685
3-[[2-(azepan-1-yl)acetyl]amino]benzamide
CID 54814769
3-[[2-(azocan-1-yl)acetyl]amino]-N-methylbenzamide
CID 8679990
2-(azepan-1-yl)-N-[3-(2-methoxyethoxy)phenyl]acetamide
CID 54814501
2-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-N-(3-fluorophenyl)acetamide
CID 43252639
1-amino-N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119870422
N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]-3-phenylpropanamide
CID 54814565
3-amino-N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]butanamide
CID 119870425

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]-5-fluoro-2-iodobenzamide?
The IUPAC name of N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]-5-fluoro-2-iodobenzamide (CID 60622476) is N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]-5-fluoro-2-iodobenzamide.
What is the SMILES notation for N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]-5-fluoro-2-iodobenzamide?
The canonical SMILES for N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]-5-fluoro-2-iodobenzamide is O=C(CN1CCCCCC1)Nc1cccc(NC(=O)c2cc(F)ccc2I)c1.
What is the InChIKey of N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]-5-fluoro-2-iodobenzamide?
The InChIKey is WBAQWLGDXKHCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FIN3O2/c22-15-8-9-19(23)18(12-15)21(28)25-17-7-5-6-16(13-17)24-20(27)14-26-10-3-1-2-4-11-26/h5-9,12-13H,1-4,10-11,14H2,(H,24,27)(H,25,28).
What are the key properties of N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]-5-fluoro-2-iodobenzamide?
N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]-5-fluoro-2-iodobenzamide has a molecular weight of 495.34 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]-5-fluoro-2-iodobenzamide is sourced from PubChem (CID 60622476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).